Publikationen
Zeitschriftenartikel (12)
1.
Zeitschriftenartikel
19 (21), S. 7833 - 7845 (2023)
Accurately Predicting Protein pKa Values Using Nonequilibrium Alchemy. Journal of Chemical Theory and Computation 2.
Zeitschriftenartikel
29 (4), S. 3141 - 3170 (2023)
Diffusion means in geometric spaces. Bernoulli 3.
Zeitschriftenartikel
353, 107491 (2023)
Bayesian optimization to estimate hyperfine couplings from 19F ENDOR spectra. Journal of Magnetic Resonance 4.
Zeitschriftenartikel
155 (8), e202213166 (2023)
Interactions between selectivity filter and pore helix control filter gating in the MthK channel. Journal of General Physiology 5.
Zeitschriftenartikel
19 (11), S. 3251 - 3275 (2023)
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field. Journal of Chemical Theory and Computation 6.
Zeitschriftenartikel
19 (9), S. 2574 - 2589 (2023)
Ion Conduction Mechanisms in Potassium Channels Revealed by Permeation Cycles. Journal of Chemical Theory and Computation 7.
Zeitschriftenartikel
6, 82 (2023)
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications Chemistry 8.
Zeitschriftenartikel
14 (1), 2178 (2023)
Central cavity dehydration as a gating mechanism of potassium channels. Nature Communications 9.
Zeitschriftenartikel
299 (4), 103034 (2023)
Molecular dynamics simulations reveal the importance of amyloid-beta oligomer β-sheet edge conformations in membrane permeabilization. The Journal of Biological Chemistry 10.
Zeitschriftenartikel
72 (2), S. 271 - 293 (2023)
Learning torus PCA-based classification for multiscale RNA correction with application to SARS-CoV-2. Journal of the Royal Statistical Society - Series C: Applied Statistics 11.
Zeitschriftenartikel
18 (2), e0279336 (2023)
FilamentSensor 2.0: An open-source modular toolbox for 2D/3D cytoskeletal filament tracking. PLoS One 12.
Zeitschriftenartikel
13 (1), e1622 (2023)
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case. Wiley Interdisciplinary Reviews: Computational Molecular Science